(3,5-diethyl-1-methyl-1H-pyrazol-4-yl)methanamine

• ChemBase ID: 243376
• Molecular Formular: C9H17N3
• Molecular Mass: 167.25138
• Monoisotopic Mass: 167.14224756
• SMILES: c1(c(n(nc1CC)C)CC)CN
• Canonical SMILES: CCc1nn(c(c1CN)CC)C
• InChI: InChI=1S/C9H17N3/c1-4-8-7(6-10)9(5-2)12(3)11-8/h4-6,10H2,1-3H3
• InChIKey: XYTONGZCTYIPTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-diethyl-1-methyl-1H-pyrazol-4-yl)methanamine
• IUPAC Traditional name: (3,5-diethyl-1-methylpyrazol-4-yl)methanamine
• Synonyms: (3,5-diethyl-1-methyl-1H-pyrazol-4-yl)methanamine

Database IDs

• MDL Number: MFCD21828502
• PubChem SID: 164299286
• PubChem CID: 71757240

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8429343
• LogD (pH = 7.4): -0.5842445
• Log P: 1.0808641
• Molar Refractivity: 62.3269 cm^3
• Polarizability: 19.467726 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.705

Product Information

• Purity: 95%